2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole

C16H17N5OS — CID 7876787

IUPAC2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3nnc4n3CCCCC4)o2)cc1
InChIInChI=1S/C16H17N5OS/c1-3-7-12(8-4-1)15-19-18-14(22-15)11-23-16-20-17-13-9-5-2-6-10-21(13)16/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyXLGUKVKZERUBIW-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.35
Rot. Bonds4

About 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole

2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 7876787) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID7876787
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3nnc4n3CCCCC4)o2)cc1
InChIInChI=1S/C16H17N5OS/c1-3-7-12(8-4-1)15-19-18-14(22-15)11-23-16-20-17-13-9-5-2-6-10-21(13)16/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyXLGUKVKZERUBIW-UHFFFAOYSA-N
XLogP3.35
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 7876787) is 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole is c1ccc(-c2nnc(CSc3nnc4n3CCCCC4)o2)cc1.
What is the InChIKey of 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is XLGUKVKZERUBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-3-7-12(8-4-1)15-19-18-14(22-15)11-23-16-20-17-13-9-5-2-6-10-21(13)16/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 327.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7876787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).